2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 386616
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccncc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-17-11-24-19(12-23-17)14-26-16-21(7-3-20(26)27)6-2-10-25(15-21)13-18-4-8-22-9-5-18/h4-5,8-9,11-12H,2-3,6-7,10,13-16H2,1H3
• InChIKey: VRVUDFVZMOUNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.580008
• LogD (pH = 7.4): -0.81636715
• Log P: 0.23939128
• 摩尔折射率: 103.82 cm^3
• 极化性: 40.52389 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.05
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4